[
  {
    "molid": "mol17396",
    "smiles": "CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1",
        "std_free_energy": -6.8455400466918945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCC[NH+]3CCOCC3)c2cn1",
        "std_free_energy": -6.426025390625,
        "relative_population": 0.8841162872373654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3cc[nH+]cc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1",
        "std_free_energy": -4.050386905670166,
        "relative_population": 0.08218313540963257
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]